1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid

C16H21NO5 — CID 143333229

IUPAC1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC1OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(20)17-16(13(18)19)9-12(16)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAGAHUOYIHZJQOU-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.32
Rot. Bonds5

About 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid (PubChem CID 143333229) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
PubChem CID143333229
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC1(C(=O)O)CC1OCc1ccccc1
InChIInChI=1S/C16H21NO5/c1-15(2,3)22-14(20)17-16(13(18)19)9-12(16)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAGAHUOYIHZJQOU-UHFFFAOYSA-N
XLogP2.32
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxyoxolane-3-carboxylic acid
CID 67995569
tert-butyl N-[(1S)-1-methyl-2-phenylmethoxycyclobutyl]carbamate
CID 70826140
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
3-[(2-methylpropan-2-yl)oxycarbonylamino]-8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171936565
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]oxidanium
CID 145300620
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid (CID 143333229) is 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)NC1(C(=O)O)CC1OCc1ccccc1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid?
The InChIKey is AGAHUOYIHZJQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-15(2,3)22-14(20)17-16(13(18)19)9-12(16)21-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 143333229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).